(3E)-3-(5-amino-3H-2-benzofuran-1-ylidene)-6-fluoro-1H-indol-2-one

C16H11FN2O2 — CID 10423879

IUPAC(3E)-3-(5-amino-3H-2-benzofuran-1-ylidene)-6-fluoro-1H-indol-2-one
SMILESNc1ccc2c(c1)CO/C2=C1/C(=O)Nc2cc(F)ccc21
InChIInChI=1S/C16H11FN2O2/c17-9-1-3-12-13(6-9)19-16(20)14(12)15-11-4-2-10(18)5-8(11)7-21-15/h1-6H,7,18H2,(H,19,20)/b15-14+
InChIKeyPQRFTHHJXNTMDM-CCEZHUSRSA-N
MW282.27 g/mol
LogP2.76
Rot. Bonds

About (3E)-3-(5-amino-3H-2-benzofuran-1-ylidene)-6-fluoro-1H-indol-2-one

(3E)-3-(5-amino-3H-2-benzofuran-1-ylidene)-6-fluoro-1H-indol-2-one (PubChem CID 10423879) has the molecular formula C16H11FN2O2 and a molecular weight of 282.27 g/mol. Its IUPAC name is (3E)-3-(5-amino-3H-2-benzofuran-1-ylidene)-6-fluoro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-(5-amino-3H-2-benzofuran-1-ylidene)-6-fluoro-1H-indol-2-one
PubChem CID10423879
Molecular FormulaC16H11FN2O2
Molecular Weight282.27 g/mol
Exact Mass282.08
IUPAC Name(3E)-3-(5-amino-3H-2-benzofuran-1-ylidene)-6-fluoro-1H-indol-2-one
SMILESNc1ccc2c(c1)CO/C2=C1/C(=O)Nc2cc(F)ccc21
InChIInChI=1S/C16H11FN2O2/c17-9-1-3-12-13(6-9)19-16(20)14(12)15-11-4-2-10(18)5-8(11)7-21-15/h1-6H,7,18H2,(H,19,20)/b15-14+
InChIKeyPQRFTHHJXNTMDM-CCEZHUSRSA-N
XLogP2.76
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(5-amino-3H-2-benzofuran-1-ylidene)-6-fluoro-1H-indol-2-one?
The IUPAC name of (3E)-3-(5-amino-3H-2-benzofuran-1-ylidene)-6-fluoro-1H-indol-2-one (CID 10423879) is (3E)-3-(5-amino-3H-2-benzofuran-1-ylidene)-6-fluoro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-(5-amino-3H-2-benzofuran-1-ylidene)-6-fluoro-1H-indol-2-one?
The canonical SMILES for (3E)-3-(5-amino-3H-2-benzofuran-1-ylidene)-6-fluoro-1H-indol-2-one is Nc1ccc2c(c1)CO/C2=C1/C(=O)Nc2cc(F)ccc21.
What is the InChIKey of (3E)-3-(5-amino-3H-2-benzofuran-1-ylidene)-6-fluoro-1H-indol-2-one?
The InChIKey is PQRFTHHJXNTMDM-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H11FN2O2/c17-9-1-3-12-13(6-9)19-16(20)14(12)15-11-4-2-10(18)5-8(11)7-21-15/h1-6H,7,18H2,(H,19,20)/b15-14+.
What are the key properties of (3E)-3-(5-amino-3H-2-benzofuran-1-ylidene)-6-fluoro-1H-indol-2-one?
(3E)-3-(5-amino-3H-2-benzofuran-1-ylidene)-6-fluoro-1H-indol-2-one has a molecular weight of 282.27 g/mol, XLogP of 2.76, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(5-amino-3H-2-benzofuran-1-ylidene)-6-fluoro-1H-indol-2-one is sourced from PubChem (CID 10423879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).